4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide

C34H56N2O3 — CID 170305953

IUPAC4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCC(CCC(=O)N(C)C1CCC(C(=O)N(C)C)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H56N2O3/c1-22(7-16-31(38)36(6)25-11-8-23(9-12-25)32(39)35(4)5)28-14-15-29-27-13-10-24-21-26(37)17-19-33(24,2)30(27)18-20-34(28,29)3/h10,22-23,25-30,37H,7-9,11-21H2,1-6H3/t22?,23?,25?,26-,27-,28+,29-,30-,33-,34+/m0/s1
InChIKeyRVZOTPVQYDMLNP-GVKCIHQGSA-N
MW540.83 g/mol
LogP6.45
Rot. Bonds6

About 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide

4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 170305953) has the molecular formula C34H56N2O3 and a molecular weight of 540.83 g/mol. Its IUPAC name is 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide
PubChem CID170305953
Molecular FormulaC34H56N2O3
Molecular Weight540.83 g/mol
Exact Mass540.43
IUPAC Name4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCC(CCC(=O)N(C)C1CCC(C(=O)N(C)C)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H56N2O3/c1-22(7-16-31(38)36(6)25-11-8-23(9-12-25)32(39)35(4)5)28-14-15-29-27-13-10-24-21-26(37)17-19-33(24,2)30(27)18-20-34(28,29)3/h10,22-23,25-30,37H,7-9,11-21H2,1-6H3/t22?,23?,25?,26-,27-,28+,29-,30-,33-,34+/m0/s1
InChIKeyRVZOTPVQYDMLNP-GVKCIHQGSA-N
XLogP6.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-N-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 169312682
(4R)-N-cyclobutyloxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 169312276
(6R)-6-[(3S,8R,9R,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
CID 125031724
(4R)-4-[(3S,8S,9S,10R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170356779
(4R)-4-[(3S,8S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170370516
(4S)-4-[(3S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11900318
N-[1-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]-N-methylacetamide
CID 169311998
(4R)-N-(cyclopropylmethyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxypentanamide
CID 169312811
methyl (4R)-4-[(3R,8S,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11875337
methyl (4R)-4-[(3S,8S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 144728985
2-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methoxyamino]acetic acid
CID 170305947
2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-methoxyamino]acetic acid
CID 169311964

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide (CID 170305953) is 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide is CC(CCC(=O)N(C)C1CCC(C(=O)N(C)C)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide?
The InChIKey is RVZOTPVQYDMLNP-GVKCIHQGSA-N. The full InChI is InChI=1S/C34H56N2O3/c1-22(7-16-31(38)36(6)25-11-8-23(9-12-25)32(39)35(4)5)28-14-15-29-27-13-10-24-21-26(37)17-19-33(24,2)30(27)18-20-34(28,29)3/h10,22-23,25-30,37H,7-9,11-21H2,1-6H3/t22?,23?,25?,26-,27-,28+,29-,30-,33-,34+/m0/s1.
What are the key properties of 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide?
4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 540.83 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 170305953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).